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2145-68-8 molecular structure
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1,1,1,2,2-pentafluoro-6,6-dimethylheptane-3,5-dione

ChemBase ID: 6775
Molecular Formular: C9H11F5O2
Molecular Mass: 246.174456
Monoisotopic Mass: 246.06792069
SMILES and InChIs

SMILES:
O=C(CC(=O)C(C(F)(F)F)(F)F)C(C)(C)C
Canonical SMILES:
O=C(C(C(F)(F)F)(F)F)CC(=O)C(C)(C)C
InChI:
InChI=1S/C9H11F5O2/c1-7(2,3)5(15)4-6(16)8(10,11)9(12,13)14/h4H2,1-3H3
InChIKey:
FTTQCEGWFGHNDU-UHFFFAOYSA-N

Cite this record

CBID:6775 http://www.chembase.cn/molecule-6775.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1,1,2,2-pentafluoro-6,6-dimethylheptane-3,5-dione
IUPAC Traditional name
1,1,1,2,2-pentafluoro-6,6-dimethylheptane-3,5-dione
Synonyms
1,1,1,2,2-Pentafluoro-6,6-dimethyl-3,5-heptanedione
6,6-Dimethyl-1,1,1,2,2-pentafluoroheptane-3,5-dione
1,1,1,2,2-Pentafluoro-6,6-dimethylheptane-3,5-dione 99%
CAS Number
2145-68-8
MDL Number
MFCD00045109
PubChem SID
160970082
PubChem CID
75067

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 75067 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.9790444  H Acceptors
H Donor LogD (pH = 5.5) 3.3262403 
LogD (pH = 7.4) 1.6071627  Log P 3.9606416 
Molar Refractivity 45.4706 cm3 Polarizability 16.868423 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
65°C/30mm expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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